6QAB
 
 | | Human Butyrylcholinesterase in complex with (S)-N-(1-((2-cycloheptylethyl)amino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl)-N,N-dimethylbutan-1-aminium | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Brazzolotto, X, Nachon, F, Harst, M, Knez, D, Gobec, S. | | Deposit date: | 2018-12-19 | | Release date: | 2019-03-27 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.49 Å) | | Cite: | Tryptophan-derived butyrylcholinesterase inhibitors as promising leads against Alzheimer's disease.
Chem.Commun.(Camb.), 55, 2019
|
|
2UUO
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-{[6-(PENTYLOXY)NAPHTHALEN-2-YL]SULFONYL}-D-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | | Deposit date: | 2007-03-06 | | Release date: | 2008-03-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.
J. Med. Chem., 51, 2008
|
|
2VTD
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | | Deposit date: | 2008-05-14 | | Release date: | 2008-11-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.
J. Med. Chem., 51, 2008
|
|
2UUP
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-({6-[(4-CYANOBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)-D-GLUTAMIC ACID, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | | Deposit date: | 2007-03-06 | | Release date: | 2008-03-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.
J. Med. Chem., 51, 2008
|
|
2VTE
 | | Crystal structure of MurD ligase in complex with D-Glu containing sulfonamide inhibitor | | Descriptor: | N-({7-[(4-cyanobenzyl)oxy]naphthalen-2-yl}sulfonyl)-D-glutamic acid, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Humljan, J, Kotnik, M, Contreras-Martel, C, Blanot, D, Urleb, U, Dessen, A, Solmajer, T, Gobec, S. | | Deposit date: | 2008-05-14 | | Release date: | 2008-11-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Novel naphthalene-N-sulfonyl-D-glutamic acid derivatives as inhibitors of MurD, a key peptidoglycan biosynthesis enzyme.
J. Med. Chem., 51, 2008
|
|
2Y68
 | | Structure-based design of a new series of D-glutamic acid-based inhibitors of bacterial MurD ligase | | Descriptor: | 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid, AZIDE ION, CHLORIDE ION, ... | | Authors: | Tomasic, T, Zidar, N, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2011-01-20 | | Release date: | 2011-06-08 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Structure-based design of a new series of D-glutamic acid based inhibitors of bacterial UDP-N-acetylmuramoyl-L-alanine:D-glutamate ligase (MurD).
J. Med. Chem., 54, 2011
|
|
6RUA
 | | Structure of recombinant human butyrylcholinesterase in complex with a coumarin-based fluorescent probe linked to sulfonamide type inhibitor. | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Coquelle, N, Knez, D, Brus, B, Gobec, S, Colletier, J.P. | | Deposit date: | 2019-05-27 | | Release date: | 2020-01-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes.
J Enzyme Inhib Med Chem, 35, 2020
|
|
4C13
 | | x-ray crystal structure of Staphylococcus aureus MurE with UDP-MurNAc- Ala-Glu-Lys | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, PHOSPHATE ION, ... | | Authors: | Ruane, K.M, Roper, D.I, Fulop, V, Barreteau, H, Boniface, A, Dementin, S, Blanot, D, Mengin-Lecreulx, D, Gobec, S, Dessen, A, Dowson, C.G, Lloyd, A.J. | | Deposit date: | 2013-08-09 | | Release date: | 2013-10-02 | | Last modified: | 2021-03-17 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Discovery of a first-in-class CDK2 selective degrader for AML differentiation therapy.
Nat.Chem.Biol., 2021
|
|
2Y67
 | | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | | Descriptor: | (2R)-2-[[4-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]sulfonylamino]pentanedioic acid, SULFATE ION, UDP-N-ACETYLMURAMOYLALANINE--D-GLUTAMATE LIGASE | | Authors: | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2011-01-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation.
Eur.J.Med.Chem, 46, 2011
|
|
2X5O
 | | Discovery of Novel 5-Benzylidenerhodanine- and 5-Benzylidene- thiazolidine-2,4-dione Inhibitors of MurD Ligase | | Descriptor: | AZIDE ION, CHLORIDE ION, N-({3-[({4-[(Z)-(2,4-DIOXO-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL}AMINO)METHYL]PHENYL}CARBONYL)-D-GLUTAMIC ACID, ... | | Authors: | Zidar, N, Tomasic, T, Sink, R, Rupnik, V, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelja, D. | | Deposit date: | 2010-02-10 | | Release date: | 2010-09-15 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Discovery of novel 5-benzylidenerhodanine and 5-benzylidenethiazolidine-2,4-dione inhibitors of MurD ligase.
J. Med. Chem., 53, 2010
|
|
6R6V
 | | Structure of recombinant human butyrylcholinesterase in complex with a fluorescent coumarin-based probe | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | | Authors: | Brazzolotto, X, Nachon, F, Knez, D, Gobec, S. | | Deposit date: | 2019-03-28 | | Release date: | 2020-01-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes.
J Enzyme Inhib Med Chem, 35, 2020
|
|
6R6W
 | | Structure of recombinant human butyrylcholinesterase in complex with a fluorescent NBD-based probe | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | | Authors: | Brazzolotto, X, Nachon, F, Knez, D, Gobec, S. | | Deposit date: | 2019-03-28 | | Release date: | 2020-01-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.474 Å) | | Cite: | Development of potent reversible selective inhibitors of butyrylcholinesterase as fluorescent probes.
J Enzyme Inhib Med Chem, 35, 2020
|
|
6RLE
 | | Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 97 | | Descriptor: | 4-[2-(4-propan-2-ylphenyl)ethyl]-1-[(~{E})-prop-1-enyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C. | | Deposit date: | 2019-05-02 | | Release date: | 2020-01-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
|
|
6RKB
 | | Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 1 | | Descriptor: | 4-[(~{E})-2-(4-fluorophenyl)ethenyl]-1-[(~{E})-prop-1-enyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C. | | Deposit date: | 2019-04-30 | | Release date: | 2020-01-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
|
|
6RKP
 | | Crystal structure of human monoamine oxidase B in complex with styrylpiperidine analogue 84 | | Descriptor: | 1-[(~{E})-prop-1-enyl]-4-[(~{E})-2-[4-(trifluoromethyl)phenyl]ethenyl]piperidine, Amine oxidase [flavin-containing] B, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Iacovino, L.G, Knez, D, Colettis, N, Sova, M, Pislar, A, Higgs, J, Kamecki, F, Mangialavori, I, Dolsak, A, Zakelj, S, Trontelj, J, Kos, J, Marder, N.M, Gobec, S, Binda, C. | | Deposit date: | 2019-04-30 | | Release date: | 2020-01-29 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Stereoselective Activity of 1-Propargyl-4-styrylpiperidine-like Analogues That Can Discriminate between Monoamine Oxidase Isoforms A and B.
J.Med.Chem., 63, 2020
|
|
3AI8
 | | Cathepsin B in complex with the nitroxoline | | Descriptor: | 5-nitroquinolin-8-ol, Cathepsin B | | Authors: | Renko, M, Mirkovic, B, Gobec, S, Kos, J, Turk, D. | | Deposit date: | 2010-05-11 | | Release date: | 2011-05-18 | | Last modified: | 2024-10-23 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Novel mechanism of cathepsin B inhibition by antibiotic nitroxoline and related compounds
Chemmedchem, 6, 2011
|
|
2WJP
 | | CRYSTAL STRUCTURE OF MURD LIGASE IN COMPLEX WITH D-GLU CONTAINING RHODANINE INHIBITOR | | Descriptor: | AZIDE ION, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Tomasic, T, Zidar, N, Sink, R, Kovac, A, Rupnik, V, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Muller-Premru, M, Gobec, S, Zega, A, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2009-05-28 | | Release date: | 2010-08-25 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Discovery of Novel 5-Benzylidenerhodanine and 5-Benzylidenethiazolidine-2,4-Dione Inhibitors of Murd Ligase.
J.Med.Chem., 53, 2010
|
|
2Y66
 | | New 5-Benzylidenethiazolidine-4-one Inhibitors of Bacterial MurD Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation | | Descriptor: | (2R)-2-[[3-[[3-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]carbonylamino]pentanedioic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Zidar, N, Tomasic, T, Sink, R, Kovac, A, Patin, D, Blanot, D, Contreras-Martel, C, Dessen, A, Muller-Premru, M, Zega, A, Gobec, S, Peterlin-Masic, L, Kikelj, D. | | Deposit date: | 2011-01-20 | | Release date: | 2011-10-19 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | New 5-Benzylidenethiazolidin-4-One Inhibitors of Bacterial Murd Ligase: Design, Synthesis, Crystal Structures, and Biological Evaluation.
Eur.J.Med.Chem, 46, 2011
|
|
2Y1O
 | | Dual-target Inhibitor of MurD and MurE Ligases: Design, Synthesis and Binding Mode Studies | | Descriptor: | (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID, DIMETHYL SULFOXIDE, SULFATE ION, ... | | Authors: | Tomasic, T, Sink, R, Kovac, A, Turk, S, Contreras-Martel, C, Dessen, A, Blanot, D, Gobec, S, Zega, A, Kikelj, D, Peterlin-Masic, L. | | Deposit date: | 2010-12-09 | | Release date: | 2011-12-28 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Dual Inhibitor of MurD and MurE Ligases from Escherichia coli and Staphylococcus aureus.
ACS Med Chem Lett, 3, 2012
|
|
6SAM
 | | Structure of human butyrylcholinesterase in complex with 1-(2,3-dihydro-1H-inden2-yl)piperidin-3-yl N-phenyl carbamate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, Cholinesterase, ... | | Authors: | Brazzolotto, X, Kosak, U, Strasek, N, Knez, D, Gobec, S, Nachon, F. | | Deposit date: | 2019-07-17 | | Release date: | 2020-04-29 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | N-alkylpiperidine carbamates as potential anti-Alzheimer's agents.
Eur.J.Med.Chem., 197, 2020
|
|
2XPC
 | | Second-generation sulfonamide inhibitors of MurD: Activity optimisation with conformationally rigid analogues of D-glutamic acid | | Descriptor: | (1R,3R,4S)-4-[({6-[(4-CYANO-2-FLUOROBENZYL)OXY]NAPHTHALEN-2-YL}SULFONYL)AMINO]CYCLOHEXANE-1,3-DICARBOXYLIC ACID, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Sosic, I, Barreteau, H, Simcic, M, Sink, R, Cesar, J, Golic-Grdadolnik, S, Contreras-Martel, C, Dessen, A, Amoroso, A, Joris, B, Blanot, D, Gobec, S. | | Deposit date: | 2010-08-26 | | Release date: | 2011-05-18 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.49 Å) | | Cite: | Second-Generation Sulfonamide Inhibitors of D- Glutamic Acid-Adding Enzyme: Activity Optimisation with Conformationally Rigid Analogues of D- Glutamic Acid.
Eur.J.Med.Chem, 46, 2011
|
|
